Items where Author is "Smieško, Martin"
Number of items: 25. 2023Winker, Moritz and Chauveau, Antoine and Smieško, Martin and Potterat, Olivier and Areesanan, Alexander and Zimmermann-Klemd, Amy and Gründemann, Carsten. (2023) Immunological evaluation of herbal extracts commonly used for treatment of mental diseases during pregnancy. Scientific Reports, 13. p. 9630. 2021Fischer, André and Smieško, Martin. (2021) A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment. International Journal of Molecular Sciences, 22 (24). p. 13215. Sellner, Manuel and Fischer, Andre and Don, Charleen G. and Smieško, Martin. (2021) Conformational Landscape of Cytochrome P450 Reductase Interactions. International journal of molecular sciences, 22 (3). p. 1023. Papaj, Katarzyna and Spychalska, Patrycja and Hopko, Katarzyna and Kapica, Patryk and Fisher, Andre and Lill, Markus A. and Bagrowska, Weronika and Nowak, Jakub and Szleper, Katarzyna and Smieško, Martin and Kasprzycka, Anna and Góra, Artur. (2021) Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals (Basel, Switzerland), 14 (11). p. 1153. Inderbinen, Silvia G. and Zogg, Michael and Kley, Manuel and Smieško, Martin and Odermatt, Alex. (2021) Species-specific differences in the inhibition of 11β-hydroxysteroid dehydrogenase 2 by itraconazole and posaconazole. Toxicology and applied pharmacology, 412. p. 115387. January 2020Fischer, André and Smieško, Martin. (2020) Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity. International journal of molecular sciences, 21 (2). p. 534. 2020Reinhardt, Jakob K. and Zimmermann-Klemd, Amy M. and Danton, Ombeline and Smieško, Martin and Gründemann, Carsten and Hamburger, Matthias. (2020) Compounds from Toddalia asiatica: Immunosuppressant activity and absolute configurations. Journal of Natural Products, 83 (10). pp. 3012-3020. Don, Charleen G. and Smieško, Martin. (2020) Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. Journal of Chemical Information and Modeling, 60 (12). pp. 6642-6653. Don, Charleen G. and Smieško, Martin. (2020) In Silico Pharmacogenetics CYP2D6 Study Focused on the Pharmacovigilance of Herbal Antidepressants. Frontiers in Pharmacology, 11. p. 683. 2019Fischer, André and Smieško, Martin. (2019) Ligand Pathways in Nuclear Receptors. Journal of chemical information and modeling, 59 (7). pp. 3100-3109. Fischer, André and Smieško, Martin. (2019) Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution. Scientific reports, 9 (1). p. 16411. 2018Wahl, Joel and Smieško, Martin. (2018) Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction. International journal of molecular sciences, 19 (6). p. 1784. Smieško, Martin and Don, Charleen G. and Meuwly, Roger and Kucsera, Stefan and Brüschweiler, Beat J.. (2018) Large-scale in silico screening of compounds contained in printing inks for food packaging materials. Toxicology Letters, 295. S96. Don, Charleen G. and Smieško, Martin. (2018) Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function. PloS one, 13 (8). e0202534. Fischer, André and Don, Charleen G. and Smieško, Martin. (2018) Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6. Journal of chemical information and modeling, 58 (9). pp. 1962-1975. Don, Charleen G. and Smieško, Martin. (2018) Out-compute drug side effects: Focus on cytochrome P450 2D6 modeling. Wiley interdisciplinary reviews; computational molecular science, 8 (5). e1366. Wahl, Joel and Smieško, Martin. (2018) Thermodynamic Insight into Effects of Water Displacement and Rearrangement upon Ligand Modification using Molecular Dynamics Simulations. ChemMedChem, 13 (13). pp. 1325-1335. Dusserre, Camille and Mollergues, Julie and Lo Piparo, Elena and Smieško, Martin and Marin-Kuan, Maricel and Schilter, Benoit and Fussell, Karma. (2018) Using bisphenol A and its analogs to address the feasibility and usefulness of the CALUX-PPARγ assay to identify chemicals with obesogenic potential. Toxicology in vitro : an international journal published in association with BIBRA, 53. pp. 208-221. 2017Aeschbacher, Thomas and Zierke, Mirko and Smieško, Martin and Collot, Mayeul and Mallet, Jean-Maurice and Ernst, Beat and Allain, Frédéric H.-T. and Schubert, Mario. (2017) A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes. Chemistry - A European Journal, 23 (48). pp. 11598-11610. Gürsoy, Oya and Smieško, Martin. (2017) Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? Journal of Cheminformatics, 9 (29). pp. 1-13. Sager, Christoph P. and Eriş, Deniz and Smieško, Martin and Hevey, Rachel and Ernst, Beat. (2017) What contributes to an effective mannose recognition domain? Beilstein Journal of Organic Chemistry, 13. pp. 2584-2595. 5 September 2016Moradi-Afrapoli, Fahimeh and Oufir, Mouhssin and Walter, Fruzsina R. and Deli, Maria A. and Smieško, Martin and Zabela, Volha and Butterweck, Veronika and Hamburger, Matthias. (2016) Validation of UHPLC-MS/MS methods for the determination of kaempferol and its metabolite 4-hydroxyphenyl acetic acid, and application to in vitro BBB and intestinal drug permeability studies. Journal of Pharmaceutical and Biomedical Analysis, 128. pp. 264-274. June 2016Eigenmann, Daniela E. and Dürig, Carmen and Jähne, Evelyn A. and Smieško, Martin and Culot, Maxime and Gosselet, Fabien and Cecchelli, Romeo and Cederberg Helms, Hans Christian and Brodin, Birger and Wimmer, Laurin and Mihovilovic, Marko D. and Hamburger, Matthias and Oufir, Mouhssin. (2016) In vitro blood-brain barrier permeability predictions of piperine analogues with GABAA receptor modulating properties. European Journal of Pharmaceutics and Biopharmaceutics, 103. pp. 118-126. 2016Smieško, Martin and Vedani, Angelo. (2016) VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines. Methods in Molecular Biology, 1425. pp. 121-137. 2014Bezençon, Jacqueline and Wittwer, Matthias B. and Cutting, Brian and Smieško, Martin and Wagner, Bjoern and Kansy, Manfred and Ernst, Beat. (2014) pKa determination by 1H NMR spectroscopy - an old methodology revisited. Journal of Pharmaceutical and Biomedical Analysis, 93. pp. 147-155. |
